2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

C19H26N4O4S — CID 55516823

IUPAC2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc(C)c1C
InChIInChI=1S/C19H26N4O4S/c1-6-7-10-22-13(3)12(2)20-19(22)28-14(4)18(24)21-16-11-15(23(25)26)8-9-17(16)27-5/h8-9,11,14H,6-7,10H2,1-5H3,(H,21,24)
InChIKeyMMMGVKPZQGBPET-UHFFFAOYSA-N
MW406.51 g/mol
LogP4.34
Rot. Bonds9

About 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide

2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (PubChem CID 55516823) has the molecular formula C19H26N4O4S and a molecular weight of 406.51 g/mol. Its IUPAC name is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
PubChem CID55516823
Molecular FormulaC19H26N4O4S
Molecular Weight406.51 g/mol
Exact Mass406.17
IUPAC Name2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
SMILESCCCCn1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc(C)c1C
InChIInChI=1S/C19H26N4O4S/c1-6-7-10-22-13(3)12(2)20-19(22)28-14(4)18(24)21-16-11-15(23(25)26)8-9-17(16)27-5/h8-9,11,14H,6-7,10H2,1-5H3,(H,21,24)
InChIKeyMMMGVKPZQGBPET-UHFFFAOYSA-N
XLogP4.34
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methoxy-5-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 17420061
2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 4782041
N-(2-methoxy-5-nitrophenyl)-2-(4-nitrophenyl)sulfanylpropanamide
CID 55363375
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 16959074
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylpropanamide
CID 18073888
(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 41096144
(2S)-2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586072
(2R)-2-[[4-ethyl-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methyl-5-nitrophenyl)propanamide
CID 1079495
(2S)-N-(2-methoxy-5-nitrophenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2661086
(2S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2586854
methyl 3-[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766037
(2S)-2-(4-bromophenyl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide
CID 2665494

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The IUPAC name of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide (CID 55516823) is 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide.
What is the SMILES notation for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The canonical SMILES for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is CCCCn1c(SC(C)C(=O)Nc2cc([N+](=O)[O-])ccc2OC)nc(C)c1C.
What is the InChIKey of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
The InChIKey is MMMGVKPZQGBPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4S/c1-6-7-10-22-13(3)12(2)20-19(22)28-14(4)18(24)21-16-11-15(23(25)26)8-9-17(16)27-5/h8-9,11,14H,6-7,10H2,1-5H3,(H,21,24).
What are the key properties of 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide?
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide has a molecular weight of 406.51 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)propanamide is sourced from PubChem (CID 55516823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).